(3S,4S)-4-(4-fluorophenyl)-1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}piperidin-3-ol

• ChemBase ID: 492320
• Molecular Formular: C18H24FN3O2
• Molecular Mass: 333.4004632
• Monoisotopic Mass: 333.18525524
• SMILES: c1(n(ccn1)CCOC)CN1C[C@H]([C@@H](CC1)c1ccc(cc1)F)O
• Canonical SMILES: COCCn1ccnc1CN1CC[C@H]([C@@H](C1)O)c1ccc(cc1)F
• InChI: InChI=1S/C18H24FN3O2/c1-24-11-10-22-9-7-20-18(22)13-21-8-6-16(17(23)12-21)14-2-4-15(19)5-3-14/h2-5,7,9,16-17,23H,6,8,10-13H2,1H3/t16-,17+/m0/s1
• InChIKey: AGYRKDPQNLVVBT-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(4-fluorophenyl)-1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(4-fluorophenyl)-1-{[1-(2-methoxyethyl)imidazol-2-yl]methyl}piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(4-fluorophenyl)-1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.47608
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.07708621
• LogD (pH = 7.4): 1.3262814
• Log P: 1.4629809
• Molar Refractivity: 91.1092 cm^3
• Polarizability: 34.92987 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.25
• LOG S: -1.69
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 6